(2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine

C14H27NO3 — CID 97338709

IUPAC(2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine
SMILESC[C@H](NC[C@@H]1COC2(CCOCC2)O1)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-11(13(2,3)4)15-9-12-10-17-14(18-12)5-7-16-8-6-14/h11-12,15H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyCVKNKIWCGDMUNL-NWDGAFQWSA-N
MW257.37 g/mol
LogP1.93
Rot. Bonds3

About (2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine

(2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine (PubChem CID 97338709) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine
PubChem CID97338709
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name(2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine
SMILESC[C@H](NC[C@@H]1COC2(CCOCC2)O1)C(C)(C)C
InChIInChI=1S/C14H27NO3/c1-11(13(2,3)4)15-9-12-10-17-14(18-12)5-7-16-8-6-14/h11-12,15H,5-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyCVKNKIWCGDMUNL-NWDGAFQWSA-N
XLogP1.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine?
The IUPAC name of (2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine (CID 97338709) is (2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine?
The canonical SMILES for (2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine is C[C@H](NC[C@@H]1COC2(CCOCC2)O1)C(C)(C)C.
What is the InChIKey of (2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine?
The InChIKey is CVKNKIWCGDMUNL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H27NO3/c1-11(13(2,3)4)15-9-12-10-17-14(18-12)5-7-16-8-6-14/h11-12,15H,5-10H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine?
(2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine has a molecular weight of 257.37 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-N-[[(3R)-1,4,8-trioxaspiro[4.5]decan-3-yl]methyl]butan-2-amine is sourced from PubChem (CID 97338709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).